Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods
The development of relativistic coupled‐cluster (CC) and equation‐of‐motion coupled‐
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
Large shape staggering in neutron-deficient Bi isotopes
A Barzakh, AN Andreyev, C Raison, JG Cubiss… - Physical review …, 2021 - APS
The changes in the mean-square charge radius (relative to Bi 209), magnetic dipole, and
electric quadrupole moments of Bi 187, 188, 189, 191 were measured using the in-source …
electric quadrupole moments of Bi 187, 188, 189, 191 were measured using the in-source …
Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method
A first implementation of analytic gradients for spinor-based relativistic equation-of-motion
coupled-cluster singles and doubles method using an exact two-component Hamiltonian …
coupled-cluster singles and doubles method using an exact two-component Hamiltonian …
Calculations of time-reversal-symmetry-violation sensitivity parameters based on analytic relativistic coupled-cluster gradient theory
We develop an analytic-gradient-based method for relativistic coupled-cluster calculations of
effective electric field E eff with improved efficiency and robustness over the previous state of …
effective electric field E eff with improved efficiency and robustness over the previous state of …
[HTML][HTML] Fine and hyperfine interactions in 171YbOH and 173YbOH
The odd isotopologues of ytterbium monohydroxide, 171,173 YbOH, have been identified as
promising molecules to measure parity (P) and time reversal (T) violating physics. Here, we …
promising molecules to measure parity (P) and time reversal (T) violating physics. Here, we …
Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules
A Cholesky decomposition (CD)-based implementation of relativistic two-component
coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two …
coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two …
Optical cycling and sensitivity to the electron's electric dipole moment in gold-containing molecules
We propose diatomic molecules built from gold and carbon-group atoms as promising
candidates for optical cycling and precision measurements. We show that this class of …
candidates for optical cycling and precision measurements. We show that this class of …
[HTML][HTML] Geometry optimizations with spinor-based relativistic coupled-cluster theory
Development of analytic gradients for relativistic coupled-cluster singles and doubles
augmented with a non-iterative triples [CCSD (T)] method using an all-electron exact two …
augmented with a non-iterative triples [CCSD (T)] method using an all-electron exact two …
Vibrational branching fractions for laser cooling of nonlinear strontium-containing molecules
The vibrational branching fractions from the lowest excited electronic state for SrOCH 3,
SrNH 2, and SrSH are measured at the< 0.1% level. Spectra are obtained by driving the X ̃-A …
SrNH 2, and SrSH are measured at the< 0.1% level. Spectra are obtained by driving the X ̃-A …
Low-lying Ω electronic states of BiF: Perturbative versus variational approaches of spin–orbit coupling
H Du, K Wang, W Zou - Chemical Physics Letters, 2024 - Elsevier
The low-lying Ω states of bismuth monofluoride (BiF) below 50000 cm− 1 have been
theoretically studied using the multi-reference configuration interaction and the equation-of …
theoretically studied using the multi-reference configuration interaction and the equation-of …